LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# create pure copper system
units metal
lattice fcc 3.75
Lattice spacing in x,y,z = 3.75 3.75 3.75
region box block 0 6 0 6 0 6
create_box 2 box
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  1 by 2 by 2 MPI processor grid

timestep 0.002
create_atoms 1 box
Created 864 atoms
  using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  create_atoms CPU = 0.001 seconds

pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al

# Initialize to a high temperature, then cool in npt ensemble
velocity all create 1000.0 6567345
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111

variable toteng equal "etotal"
fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis

thermo_style custom step etotal f_2[*]
thermo_modify format float %14.8f

thermo 1
run 100
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes
   Step         TotEng         f_2[1]         f_2[2]         f_2[3]         f_2[4]    
         0  -2884.91592826     0.00000000     0.00000000     0.00000000     0.00000000
         1  -2888.74473521     0.00000000     0.00000000     0.00000000     0.00000000
         2  -2898.78463435     0.00000000     0.00000000     0.00000000     0.00000000
         3  -2910.70366466     0.00000000     0.00000000     0.00000000     0.00000000
         4  -2919.40999553     0.00000000     0.00000000     0.00000000     0.00000000
         5  -2923.23570887     0.00000000     0.00000000     0.00000000     0.00000000
         6  -2923.77707961     0.00000000     0.00000000     0.00000000     0.00000000
         7  -2922.94386730     0.00000000     0.00000000     0.00000000     0.00000000
         8  -2921.92251474     0.00000000     0.00000000     0.00000000     0.00000000
         9  -2921.42476103     0.00000000     0.00000000     0.00000000     0.00000000
        10  -2921.79501042 -2915.27419717   148.08574615     1.60354430     1.51194865
        11  -2922.99498349 -2915.27419717   148.08574615     1.60354430     1.51194865
        12  -2924.64023395 -2915.27419717   148.08574615     1.60354430     1.51194865
        13  -2926.19980790 -2915.27419717   148.08574615     1.60354430     1.51194865
        14  -2927.25022454 -2915.27419717   148.08574615     1.60354430     1.51194865
        15  -2927.64953875 -2915.27419717   148.08574615     1.60354430     1.51194865
        16  -2927.52804735 -2915.27419717   148.08574615     1.60354430     1.51194865
        17  -2927.14916045 -2915.27419717   148.08574615     1.60354430     1.51194865
        18  -2926.76078244 -2915.27419717   148.08574615     1.60354430     1.51194865
        19  -2926.51878380 -2915.27419717   148.08574615     1.60354430     1.51194865
        20  -2926.47129883 -2926.31628615     2.10313655     1.62594474     2.38000930
        21  -2926.59030835 -2926.31628615     2.10313655     1.62594474     2.38000930
        22  -2926.80121221 -2926.31628615     2.10313655     1.62594474     2.38000930
        23  -2927.02526150 -2926.31628615     2.10313655     1.62594474     2.38000930
        24  -2927.20079704 -2926.31628615     2.10313655     1.62594474     2.38000930
        25  -2927.30192483 -2926.31628615     2.10313655     1.62594474     2.38000930
        26  -2927.33194351 -2926.31628615     2.10313655     1.62594474     2.38000930
        27  -2927.31647527 -2926.31628615     2.10313655     1.62594474     2.38000930
        28  -2927.28391864 -2926.31628615     2.10313655     1.62594474     2.38000930
        29  -2927.25821953 -2926.31628615     2.10313655     1.62594474     2.38000930
        30  -2927.25085808 -2927.13609190     0.06387000     1.52055179     1.31247839
        31  -2927.25723201 -2927.13609190     0.06387000     1.52055179     1.31247839
        32  -2927.27197789 -2927.13609190     0.06387000     1.52055179     1.31247839
        33  -2927.28667044 -2927.13609190     0.06387000     1.52055179     1.31247839
        34  -2927.29879455 -2927.13609190     0.06387000     1.52055179     1.31247839
        35  -2927.30701891 -2927.13609190     0.06387000     1.52055179     1.31247839
        36  -2927.31785921 -2927.13609190     0.06387000     1.52055179     1.31247839
        37  -2927.33272014 -2927.13609190     0.06387000     1.52055179     1.31247839
        38  -2927.35282056 -2927.13609190     0.06387000     1.52055179     1.31247839
        39  -2927.37849130 -2927.13609190     0.06387000     1.52055179     1.31247839
        40  -2927.40448350 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        41  -2927.42423249 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        42  -2927.43769919 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        43  -2927.44493813 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        44  -2927.44923137 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        45  -2927.45439729 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        46  -2927.46365674 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        47  -2927.48173952 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        48  -2927.50371663 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        49  -2927.52750629 -2927.32080685     0.00219675    -0.52051260    -0.50322958
        50  -2927.54872274 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        51  -2927.56277664 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        52  -2927.57050508 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        53  -2927.57241043 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        54  -2927.57517748 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        55  -2927.58161786 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        56  -2927.59393740 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        57  -2927.61367876 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        58  -2927.64096296 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        59  -2927.67356621 -2927.47358404     0.00168128    -0.79883601    -0.48497973
        60  -2927.70625176 -2927.60908846     0.00241645    -1.10903745     0.07175615
        61  -2927.73673853 -2927.60908846     0.00241645    -1.10903745     0.07175615
        62  -2927.76292153 -2927.60908846     0.00241645    -1.10903745     0.07175615
        63  -2927.78541405 -2927.60908846     0.00241645    -1.10903745     0.07175615
        64  -2927.80292853 -2927.60908846     0.00241645    -1.10903745     0.07175615
        65  -2927.81988675 -2927.60908846     0.00241645    -1.10903745     0.07175615
        66  -2927.83680256 -2927.60908846     0.00241645    -1.10903745     0.07175615
        67  -2927.85379296 -2927.60908846     0.00241645    -1.10903745     0.07175615
        68  -2927.87418119 -2927.60908846     0.00241645    -1.10903745     0.07175615
        69  -2927.89451588 -2927.60908846     0.00241645    -1.10903745     0.07175615
        70  -2927.91602570 -2927.82832077     0.00334657     0.04700770    -0.91589129
        71  -2927.93874793 -2927.82832077     0.00334657     0.04700770    -0.91589129
        72  -2927.96195498 -2927.82832077     0.00334657     0.04700770    -0.91589129
        73  -2927.98521535 -2927.82832077     0.00334657     0.04700770    -0.91589129
        74  -2928.01060565 -2927.82832077     0.00334657     0.04700770    -0.91589129
        75  -2928.03584561 -2927.82832077     0.00334657     0.04700770    -0.91589129
        76  -2928.06090892 -2927.82832077     0.00334657     0.04700770    -0.91589129
        77  -2928.08509438 -2927.82832077     0.00334657     0.04700770    -0.91589129
        78  -2928.11095399 -2927.82832077     0.00334657     0.04700770    -0.91589129
        79  -2928.13711339 -2927.82832077     0.00334657     0.04700770    -0.91589129
        80  -2928.16413424 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        81  -2928.19005959 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        82  -2928.21654649 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        83  -2928.24249986 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        84  -2928.26861892 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        85  -2928.29480718 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        86  -2928.32144325 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        87  -2928.34727619 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        88  -2928.37131285 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        89  -2928.39531126 -2928.04905744     0.00575008    -0.05409710    -1.19501222
        90  -2928.41739503 -2928.30652706     0.00595440     0.06693205    -1.24851322
        91  -2928.43978811 -2928.30652706     0.00595440     0.06693205    -1.24851322
        92  -2928.46316822 -2928.30652706     0.00595440     0.06693205    -1.24851322
        93  -2928.48654219 -2928.30652706     0.00595440     0.06693205    -1.24851322
        94  -2928.51132482 -2928.30652706     0.00595440     0.06693205    -1.24851322
        95  -2928.53938009 -2928.30652706     0.00595440     0.06693205    -1.24851322
        96  -2928.56852408 -2928.30652706     0.00595440     0.06693205    -1.24851322
        97  -2928.59814410 -2928.30652706     0.00595440     0.06693205    -1.24851322
        98  -2928.62787940 -2928.30652706     0.00595440     0.06693205    -1.24851322
        99  -2928.65853178 -2928.30652706     0.00595440     0.06693205    -1.24851322
       100  -2928.68735978 -2928.55806426     0.00711607    -0.13829819    -1.25519738
Loop time of 0.327437 on 4 procs for 100 steps with 864 atoms

Performance: 52.774 ns/day, 0.455 hours/ns, 305.402 timesteps/s, 263.868 katom-step/s
91.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.27213    | 0.27259    | 0.27312    |   0.1 | 83.25
Neigh   | 0.00096945 | 0.0015991  | 0.0022533  |   1.5 |  0.49
Comm    | 0.026726   | 0.027088   | 0.027516   |   0.2 |  8.27
Output  | 0.0029839  | 0.0048706  | 0.0097487  |   4.0 |  1.49
Modify  | 0.012374   | 0.016834   | 0.018623   |   2.0 |  5.14
Other   |            | 0.004455   |            |       |  1.36

Nlocal:            216 ave         224 max         204 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost:           2147 ave        2159 max        2139 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Neighs:        24185.8 ave       26045 max       21309 min
Histogram: 1 0 0 0 0 1 0 0 0 2

Total # of neighbors = 96743
Ave neighs/atom = 111.97106
Neighbor list builds = 1
Dangerous builds = 0

Total wall time: 0:00:00
